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Molecule
2,4,8,10-Tetraoxa-3,9-Dithiaspiro[5.5]Undecane, 3,9-Dioxide
CAS: 3670-93-7 · C5H8O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3670-93-7
- Molecular Formula
- C5H8O6S2
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
3670-93-7
SMILES
O=S1OCC2(CO1)COS(=O)OC2
InChI Key
UCFQFMBCPHTKRN-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O6S2/c6-12-8-1-5(2-9-12)3-10-13(7)11-4-5/h1-4H2
Names and Synonyms
- 2,4,8,10-Tetraoxa-3,9-Dithiaspiro[5.5]Undecane, 3,9-Dioxide Systematic Name
- 2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane, 3,9-dioxide Synonym
- Pentaerythritol, cyclic disulfite Synonym
- Neopentanetetrayl sulfite Synonym
- Pentaerythritol disulfite Synonym
- NSC 25619 Synonym
- T 0400-1511 Synonym
- 2,4,8,10-Tetraoxa-3λ4,9λ4-dithiaspiro[5.5]undecane-3,9-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999996 g/mol | RDKit | |
| 228.247 g/mol | RDKit | |
| 228.233 g/mol | chempirical lib | |
| Canonical SMILES | O=S1OCC2(CO1)COS(=O)OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O6S2/c6-12-8-1-5(2-9-12)3-10-13(7)11-4-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UCFQFMBCPHTKRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | 2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane, 3,9-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | -0.7761999999999998 | RDKit |
| -0.7762 | RDKit | |
| Molar Refractivity | 42.52580000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 227.976229976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 228.25 g/mol. Edit any field — others recompute live.
